[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[6-[[4-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]phenyl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C75H105N5O6 — CID 122382184

About [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[6-[[4-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]phenyl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]carbamate

[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[6-[[4-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]phenyl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 122382184) has the molecular formula C75H105N5O6 and a molecular weight of 1172.69 g/mol. Its IUPAC name is [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[6-[[4-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]phenyl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[6-[[4-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]phenyl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 122382184
• Molecular Formula: C75H105N5O6
• Molecular Weight: 1172.69 g/mol
• Exact Mass: 1171.81
• IUPAC Name: [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[6-[[4-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]phenyl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)Nc5ccc(NC(=O)c6cccc(C(=O)Nc7ccc(NC(=O)OC8CC[C@@]9(C)C(=CC[C@H]%10[C@@H]%11CC[C@H]([C@H](C)CCCC(C)C)[C@@]%11(C)CC[C@@H]%109)C8)cc7)n6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C75H105N5O6/c1-46(2)14-11-16-48(5)60-32-34-62-58-30-20-50-44-56(36-40-72(50,7)64(58)38-42-74(60,62)9)85-70(83)78-54-26-22-52(23-27-54)76-68(81)66-18-13-19-67(80-66)69(82)77-53-24-28-55(29-25-53)79-71(84)86-57-37-41-73(8)51(45-57)21-31-59-63-35-33-61(49(6)17-12-15-47(3)4)75(63,10)43-39-65(59)73/h13,18-29,46-49,56-65H,11-12,14-17,30-45H2,1-10H3,(H,76,81)(H,77,82)(H,78,83)(H,79,84)/t48-,49-,56?,57?,58+,59+,60-,61-,62+,63+,64+,65+,72+,73+,74-,75-/m1/s1
• InChIKey: FMLJEWSWSDOHBO-ZUUUBZAESA-N
• XLogP: 19.50
• TPSA: 147.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1172.69
LogP ≤ 5	19.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[6-[[4-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]phenyl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The IUPAC name of [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[6-[[4-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]phenyl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 122382184) is [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[6-[[4-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]phenyl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[6-[[4-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]phenyl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[6-[[4-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]phenyl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)Nc5ccc(NC(=O)c6cccc(C(=O)Nc7ccc(NC(=O)OC8CC[C@@]9(C)C(=CC[C@H]%10[C@@H]%11CC[C@H]([C@H](C)CCCC(C)C)[C@@]%11(C)CC[C@@H]%109)C8)cc7)n6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[6-[[4-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]phenyl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The InChIKey is FMLJEWSWSDOHBO-ZUUUBZAESA-N. The full InChI is InChI=1S/C75H105N5O6/c1-46(2)14-11-16-48(5)60-32-34-62-58-30-20-50-44-56(36-40-72(50,7)64(58)38-42-74(60,62)9)85-70(83)78-54-26-22-52(23-27-54)76-68(81)66-18-13-19-67(80-66)69(82)77-53-24-28-55(29-25-53)79-71(84)86-57-37-41-73(8)51(45-57)21-31-59-63-35-33-61(49(6)17-12-15-47(3)4)75(63,10)43-39-65(59)73/h13,18-29,46-49,56-65H,11-12,14-17,30-45H2,1-10H3,(H,76,81)(H,77,82)(H,78,83)(H,79,84)/t48-,49-,56?,57?,58+,59+,60-,61-,62+,63+,64+,65+,72+,73+,74-,75-/m1/s1.

What are the key properties of [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[6-[[4-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]phenyl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[6-[[4-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]phenyl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 1172.69 g/mol, XLogP of 19.50, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[6-[[4-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]phenyl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 122382184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).